2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 332708
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC(NC(C1)(C)C)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H33N5O2/c1-20(2)11-16(12-21(3,4)25-20)24-18(27)10-17-19(28)23-8-9-26(17)14-15-6-5-7-22-13-15/h5-7,13,16-17,25H,8-12,14H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: OFXWCZUWOHDJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.195338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9655468
• LogD (pH = 7.4): -3.0069923
• Log P: -0.19809067
• 摩尔折射率: 108.7969 cm^3
• 极化性: 42.904995 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -2.11
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5